Detailed information for compound 1290562

Basic information

Technical information
  • TDR Targets ID: 1290562
  • Name: methyl 2-[3-(4-methylphenyl)-7-oxotriazolo[5, 4-d]pyrimidin-6-yl]butanoate
  • MW: 327.338 | Formula: C16H17N5O3
  • H donors: 0 H acceptors: 4 LogP: 2.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(n1cnc2c(c1=O)nnn2c1ccc(cc1)C)C(=O)OC
  • InChi: 1S/C16H17N5O3/c1-4-12(16(23)24-3)20-9-17-14-13(15(20)22)18-19-21(14)11-7-5-10(2)6-8-11/h5-9,12H,4H2,1-3H3
  • InChiKey: GYXJVTQWKRIAAS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 2-[3-(4-methylphenyl)-7-oxo-triazolo[5,4-d]pyrimidin-6-yl]butanoate
  • 2-[3-(4-methylphenyl)-7-oxo-6-triazolo[5,4-d]pyrimidinyl]butanoic acid methyl ester
  • 2-[7-keto-3-(4-methylphenyl)triazolo[5,4-d]pyrimidin-6-yl]butyric acid methyl ester
  • methyl 2-[3-(4-methylphenyl)-7-oxo-[1,2,3]triazolo[5,4-d]pyrimidin-6-yl]butanoate

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni dishevelled 0.0057 0.0146 0.1573
Trypanosoma brucei PAB1-binding protein , putative 0.0079 0.0339 0.5
Brugia malayi TAR-binding protein 0.0067 0.0238 0.0238
Brugia malayi latrophilin 2 splice variant baaae 0.0145 0.0931 0.0931
Schistosoma mansoni regulator of G protein signaling 0.0057 0.0146 0.1573
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0085 0.04 0.5
Leishmania major hypothetical protein, conserved 0.0079 0.0339 0.5
Schistosoma mansoni z-protein (S1r protein) 0.0057 0.0146 0.1573
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0057 0.0146 0.0146
Echinococcus multilocularis segment polarity protein dishevelled 0.0057 0.0146 0.3664
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0212 0.153 0.153
Loa Loa (eye worm) hypothetical protein 0.0079 0.0339 0.0339
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0056 0.0137 0.5
Echinococcus granulosus segment polarity protein dishevelled 0.0057 0.0146 0.3664
Loa Loa (eye worm) RNA binding protein 0.0067 0.0238 0.0238
Echinococcus multilocularis regulator of G protein signaling 7 0.0057 0.0146 0.3664
Loa Loa (eye worm) hypothetical protein 0.0057 0.0146 0.0146
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0238 0.0238
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0067 0.0236 0.5893
Loa Loa (eye worm) hypothetical protein 0.0057 0.0146 0.0146
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0057 0.0146 0.0146
Brugia malayi Calcitonin receptor-like protein seb-1 0.0212 0.153 0.153
Brugia malayi RNA binding protein 0.0067 0.0238 0.0238
Loa Loa (eye worm) hypothetical protein 0.0067 0.0236 0.0236
Brugia malayi hypothetical protein 0.0079 0.0339 0.0339
Schistosoma mansoni dep domain containing protein 0.0057 0.0146 0.1573
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.0339 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0085 0.04 1
Loa Loa (eye worm) transcription factor SMAD2 0.037 0.2943 0.2943
Loa Loa (eye worm) hypothetical protein 0.0212 0.153 0.153
Echinococcus granulosus GPCR family 2 0.0067 0.0236 0.5893
Brugia malayi DIX domain containing protein 0.0057 0.0146 0.0146
Brugia malayi Probable ClpP-like protease 0.0085 0.04 0.04
Schistosoma mansoni hypothetical protein 0.0067 0.0236 0.253
Schistosoma mansoni hypothetical protein 0.0067 0.0236 0.253
Loa Loa (eye worm) hypothetical protein 0.0085 0.04 0.04
Loa Loa (eye worm) latrophilin receptor protein 2 0.0067 0.0236 0.0236
Echinococcus granulosus regulator of G protein signaling 7 0.0057 0.0146 0.3664
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0057 0.0146 0.0146
Echinococcus granulosus regulator of G protein signaling 7 0.0057 0.0146 0.3664
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0238 0.2554
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0238 0.2554
Echinococcus granulosus Pleckstrin G protein interacting region 0.0057 0.0146 0.3664
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0057 0.0146 0.3664
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0085 0.04 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0067 0.0236 0.0236
Schistosoma mansoni dishevelled 0.0057 0.0146 0.1573
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0238 0.0238
Echinococcus granulosus segment polarity protein dishevelled 0.0057 0.0146 0.3664
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0085 0.04 1
Brugia malayi MH2 domain containing protein 0.037 0.2943 0.2943
Loa Loa (eye worm) hypothetical protein 0.0057 0.0146 0.0146
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0212 0.153 0.153
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0238 0.0238
Schistosoma mansoni hypothetical protein 0.0067 0.0236 0.253
Echinococcus granulosus tar DNA binding protein 0.0067 0.0238 0.5949
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0057 0.0146 0.0146
Schistosoma mansoni hypothetical protein 0.0067 0.0236 0.253
Echinococcus multilocularis regulator of G protein signaling 7 0.0057 0.0146 0.3664
Echinococcus multilocularis GPCR, family 2 0.0067 0.0236 0.5893
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.0339 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0085 0.04 1
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0238 0.5949
Brugia malayi regulator of G-protein signaling egl-10 0.0057 0.0146 0.0146
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0067 0.0236 0.5893
Schistosoma mansoni peptidase Clp (S14 family) 0.0085 0.04 0.4294
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0238 0.2554
Loa Loa (eye worm) hypothetical protein 0.0145 0.0931 0.0931
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0067 0.0236 0.5893
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.0137 0.342
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0238 0.2554
Onchocerca volvulus 0.0057 0.0146 0.0146
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0085 0.04 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.037 0.2943 0.2943
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0085 0.04 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0085 0.04 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0085 0.04 0.5
Brugia malayi hypothetical protein 0.0051 0.009 0.009
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0085 0.04 1
Brugia malayi Latrophilin receptor protein 2 0.0067 0.0236 0.0236
Schistosoma mansoni hypothetical protein 0.0145 0.0931 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0067 0.0236 0.5893
Echinococcus multilocularis segment polarity protein dishevelled 0.0057 0.0146 0.3664
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0056 0.0137 0.5
Brugia malayi hypothetical protein 0.0057 0.0146 0.0146
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0085 0.04 1
Brugia malayi hypothetical protein 0.0057 0.0146 0.0146
Toxoplasma gondii LsmAD domain-containing protein 0.0079 0.0339 0.7587
Loa Loa (eye worm) DIX domain-containing protein 0.0057 0.0146 0.0146
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0085 0.04 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0238 0.2554
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.0137 0.342
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0085 0.04 0.5
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0057 0.0146 0.1573

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.1689 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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